Dynamic Characteristics of Debonding of Graphene Oxide/Calcium Silicate Hydrate Interface under Multiple Factors
WU Puwei
YANG Lan
YAO Jie
YANG Yi
Abstract：Molecular dynamics methods were employed to conduct an in-depth investigation into the interfacial interaction between graphene oxide and calcium silicate hydrate(GO/C-S-H)and the corresponding mechanism was analyzed.The results show that the carboxyl group on the GO surface synergizes with the Ca—O ionic bond network through strong C=OOH…Hw hydrogen bonds,enhancing the interfacial binding energy by 61.1%-65.2%compared to the epoxy group/hydroxyl group system.Under the combined influence of temperature and water content,the interfacial bonding performance of the GO/C-S-H interface exhibits significant changes.An increase in temperature leads to a decline in the interfacial debonding tensile force and peeling work,while excessive hydration at the interface further weakens the bonding strength.The bonding performance of the multi-layer GO system can be improved with an increase in the number of GO layers after optimizing the stacking layer number to avoid defects.Based on the simulation results,the rule that GO functional groups regulate the structure of interfacial water molecules and dominate the bonding performance is revealed,and the coupling mechanism for the multiple factors,including temperature,water content,GO layer number is elucidated,which provides a quantitative framework for the design of high durability nano concrete.
Keywords：graphene oxide(GO)calcium silicate hydrate(C-S-H)molecular dynamics simulationinterface effect
Publication Date：2025-12-30
Online Publishing Date：2026-01-08(First online date of this platform, not the publication date of the document)
Pages：10( 1274-1283 )